[QE-users] c_bands: 2 eigenvalues not converged

[Pietro Delugas]

If it doesn’t stop keep it going and if it finishes regularly you can use the results for the next calculations in your workflow.  

If it goes through you don’t need to increase the threshold. 
Usually the threshold is so low only for restarts and calculation reading the starting potential from file. 
If the threshold is an issue you can specify the starting threshold with the diago_thr_init entry in the &electrons namelist. But do this only if it is necessary. 
HTH
Pietro  

Sent from Mail for Windows 10

From: Vivek Christhunathan
Sent: Monday, July 20, 2020 2:54 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] c_bands: 2 eigenvalues not converged

Hi Pietro,

Many thanks for your reply.

>Does the program stops becoause too many errors have not converged or, the calculation keeps going on ? 

No, the calculation didn’t get stopped by Itself, I stopped the calculation after seeing that error.

>In the latter case  I would not worry about the warning, it’s just a waning. 

If this error won’t harm the results, can I move on to the next calculations such as scf, nscf, and etc.

>In case it stops because too many eigenvalues have not converged, you have a very small threshold for the first iteration that may actually cause so many eigenvalues to fai to converge. 

Can you please tell me how do I increase the threshold for the iterations?

>Are you restarting the calculation after a stop or what? 

No, I didn’t restart the calculation.

On Mon 20 Jul 2020 at 2:21 p.m., Pietro Delugas <pdelugas at sissa.it> wrote:
Hi 
Does the program stops becoause too many errors have not converged or, the calculation keeps going on ? 
In the latter case  I would not worry about the warning, it’s just a waning. 
 
In case it stops because too many eigenvalues have not converged, you have a very small threshold for the first iteration that may actually cause so many eigenvalues to fai to converge. Are  you  restarting the calculation after a stop or what ? 
Pietro 
 
Sent from Mail for Windows 10
 
From: Vivek Christhunathan
Sent: Monday, July 20, 2020 10:43 AM
To: Quantum ESPRESSO users Forum
Subject: [QE-users] c_bands: 2 eigenvalues not converged
 
Hi Everyone,
 
Greetings!!!
 
I am trying to do DOS calculation for metals co-doped anatase TiO2 which consist of 48 atoms (2x2x1 supercell). I have successfully completed the calculations for pure anatase TiO2 such as vc-relax, scf, nscf, dos and band calculations. But when I tried to do the very first calculation such as vc-relax for co-doped anatase TiO2 by using the same input parameters/values (which I have used in pure TiO2), I have been facing with the following error message in my output file.
 
     iteration #  1     ecut=    60.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     c_bands:  5 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     ethr =  1.00E-06,  avg # of iterations = 22.2
 
Usually, to rectify this kind of error we tune the input parameters/values [by increasing the cut off (ecutwfc, ecutrho) and decreasing the conv_thr]. Can you please help or suggest me any solution to rectify the error appears for the co-doping system without adjusting the input value because I am trying to compare the results of the co-doped system with the pure system. please find the attached files for the reference. 
 
Your response is highly appreciated. 
 
Thanks in advance.
 
Kind Regards,
Vivek C
 
__________________________________
Vivek Christhunathan
PhD researcher
Mechanical Engineering
College of Engineering and Informatics
Room 2053
Alice Perry Engineering Building
National University of Ireland Galway
Ireland
E-mail: v.christhunathan1 at nuigalway.ie
Phone: +353 899811181, +91 9600752742

 
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